CID 166261

72230-95-6

Structural Information

Molecular Formula
C20H14N4O9S
SMILES
C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)O)C(=O)O)S(=O)(=O)O)N=NC3=CC(=C(C=C3)O)C(=O)O
InChI
InChI=1S/C20H14N4O9S/c25-16-5-2-10(7-13(16)19(27)28)21-22-12-1-4-15(18(9-12)34(31,32)33)24-23-11-3-6-17(26)14(8-11)20(29)30/h1-9,25-26H,(H,27,28)(H,29,30)(H,31,32,33)
InChIKey
KYVGEWKTOGUGSN-UHFFFAOYSA-N
Compound name
5-[[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

486.04816 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.05544 204.6
[M+Na]+ 509.03738 209.1
[M-H]- 485.04088 213.3
[M+NH4]+ 504.08198 209.0
[M+K]+ 525.01132 207.5
[M+H-H2O]+ 469.04542 194.0
[M+HCOO]- 531.04636 223.8
[M+CH3COO]- 545.06201 243.6
[M+Na-2H]- 507.02283 208.9
[M]+ 486.04761 209.1
[M]- 486.04871 209.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.